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Model for aqueous solvation based on class IV atomic charges and first solvation shell effects
Candee C. Chambers
, Gregory D. Hawkins
,
Christopher J. Cramer
,
Donald G. Truhlar
Administration (RIO)
Chemistry (Twin Cities)
Research output
:
Contribution to journal
›
Article
›
peer-review
412
Scopus citations
Overview
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Keyphrases
Surface Tension
100%
Atomic Charges
100%
Aqueous Solvation
100%
Solvation Shell
100%
Shell Effects
100%
Solvation Free Energy
75%
Charge Model
50%
Geometry-aware
25%
Solute
25%
Free Energy
25%
Functional Form
25%
Coulomb
25%
Electrostatic Effect
25%
Neutral Solute
25%
Atomic Surface
25%
Organic Functional Groups
25%
Hydration Energy
25%
Organic Solutes
25%
Fock Operator
25%
Generalized Born Model
25%
Engineering
Mols
100%
Functional Form
33%
Functional Group
33%
Solvation Energy
33%
Material Science
Solvation
100%
Surface Tension
80%
Chemistry
Solvation
100%
Free Energy
60%
Chemical Engineering
Free Energy
100%
Functional Group
33%